methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate

C68H92Cl4N10O18 — CID 118531687

About methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate

methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate (PubChem CID 118531687) has the molecular formula C68H92Cl4N10O18 and a molecular weight of 1479.35 g/mol. Its IUPAC name is methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate
• PubChem CID: 118531687
• Molecular Formula: C68H92Cl4N10O18
• Molecular Weight: 1479.35 g/mol
• Exact Mass: 1476.53
• IUPAC Name: methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate
• SMILES: COC(=O)CC(NC(=O)[C@H](COCCOCCNC(=O)CCC(=O)NCCOCCOC[C@H](NC(=O)CCCCN(C(=O)OC(C)(C)C)c1ccccn1)C(=O)NC(CC(=O)OC)c1cc(Cl)cc(Cl)c1)NC(=O)CCCCN(C(=O)OC(C)(C)C)c1ccccn1)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C68H92Cl4N10O18/c1-67(2,3)99-65(91)81(55-17-9-13-23-73-55)27-15-11-19-59(85)77-53(63(89)79-51(41-61(87)93-7)45-35-47(69)39-48(70)36-45)43-97-33-31-95-29-25-75-57(83)21-22-58(84)76-26-30-96-32-34-98-44-54(64(90)80-52(42-62(88)94-8)46-37-49(71)40-50(72)38-46)78-60(86)20-12-16-28-82(56-18-10-14-24-74-56)66(92)100-68(4,5)6/h9-10,13-14,17-18,23-24,35-40,51-54H,11-12,15-16,19-22,25-34,41-44H2,1-8H3,(H,75,83)(H,76,84)(H,77,85)(H,78,86)(H,79,89)(H,80,90)/t51?,52?,53-,54-/m0/s1
• InChIKey: JCZLFLCACROZBN-HUSFHONJSA-N
• XLogP: 8.50
• TPSA: 348.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 43
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1479.35
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate?

The IUPAC name of methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate (CID 118531687) is methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate.

What is the SMILES notation for methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate?

The canonical SMILES for methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate is COC(=O)CC(NC(=O)[C@H](COCCOCCNC(=O)CCC(=O)NCCOCCOC[C@H](NC(=O)CCCCN(C(=O)OC(C)(C)C)c1ccccn1)C(=O)NC(CC(=O)OC)c1cc(Cl)cc(Cl)c1)NC(=O)CCCCN(C(=O)OC(C)(C)C)c1ccccn1)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate?

The InChIKey is JCZLFLCACROZBN-HUSFHONJSA-N. The full InChI is InChI=1S/C68H92Cl4N10O18/c1-67(2,3)99-65(91)81(55-17-9-13-23-73-55)27-15-11-19-59(85)77-53(63(89)79-51(41-61(87)93-7)45-35-47(69)39-48(70)36-45)43-97-33-31-95-29-25-75-57(83)21-22-58(84)76-26-30-96-32-34-98-44-54(64(90)80-52(42-62(88)94-8)46-37-49(71)40-50(72)38-46)78-60(86)20-12-16-28-82(56-18-10-14-24-74-56)66(92)100-68(4,5)6/h9-10,13-14,17-18,23-24,35-40,51-54H,11-12,15-16,19-22,25-34,41-44H2,1-8H3,(H,75,83)(H,76,84)(H,77,85)(H,78,86)(H,79,89)(H,80,90)/t51?,52?,53-,54-/m0/s1.

What are the key properties of methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate?

methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate has a molecular weight of 1479.35 g/mol, XLogP of 8.50, 43 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(3,5-dichlorophenyl)-3-[[(2S)-3-[2-[2-[[4-[2-[2-[(2S)-3-[[1-(3,5-dichlorophenyl)-3-methoxy-3-oxopropyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 118531687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).